| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | erifit.h | 57 …void compute_fitint(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, arma::mat & fit…
60 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, …
62 …void compute_diag_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double lin…
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| H A D | erifit.cpp | 385 …void compute_fitint(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, arma::mat & fit… in compute_fitint() argument
396 get_basis(fitbas,fitlib,orbel); in compute_fitint()
471 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, … in compute_ERIfit() argument
482 get_basis(fitbas,fitlib,orbel); in compute_ERIfit()
562 …void compute_diag_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double lin… in compute_diag_ERIfit() argument
573 get_basis(fitbas,fitlib,orbel); in compute_diag_ERIfit()
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| H A D | scf-base.cpp | 325 BasisSetLibrary fitlib; in SCF() local
326 fitlib.load_basis(settings.get_string("FittingBasis")); in SCF()
329 construct_basis(dfitbas,basisp->get_nuclei(),fitlib); in SCF()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | erifit.h | 57 …void compute_fitint(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, arma::mat & fit…
60 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, …
62 …void compute_diag_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double lin…
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| H A D | erifit.cpp | 385 …void compute_fitint(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, arma::mat & fit… in compute_fitint() argument
396 get_basis(fitbas,fitlib,orbel); in compute_fitint()
471 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, … in compute_ERIfit() argument
482 get_basis(fitbas,fitlib,orbel); in compute_ERIfit()
562 …void compute_diag_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double lin… in compute_diag_ERIfit() argument
573 get_basis(fitbas,fitlib,orbel); in compute_diag_ERIfit()
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| H A D | scf-base.cpp | 311 BasisSetLibrary fitlib; in SCF() local
312 fitlib.load_basis(settings.get_string("FittingBasis")); in SCF()
315 construct_basis(dfitbas,basisp->get_nuclei(),fitlib); in SCF()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/ |
| H A D | moints.cpp | 552 BasisSetLibrary fitlib; in main_guarded() local
553 fitlib.load_basis(fittingbasis); in main_guarded()
565 construct_basis(dfitbas,basis.get_nuclei(),fitlib); in main_guarded()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/ |
| H A D | moints.cpp | 552 BasisSetLibrary fitlib; in main_guarded() local
553 fitlib.load_basis(fittingbasis); in main_guarded()
565 construct_basis(dfitbas,basis.get_nuclei(),fitlib); in main_guarded()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/casida/ |
| H A D | casida.cpp | 510 BasisSetLibrary fitlib; in coulomb_fit() local
511 fitlib.load_basis(settings.get_string("FittingBasis")); in coulomb_fit()
514 construct_basis(dfitbas,basis.get_nuclei(),fitlib); in coulomb_fit()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/casida/ |
| H A D | casida.cpp | 510 BasisSetLibrary fitlib; in coulomb_fit() local
511 fitlib.load_basis(settings.get_string("FittingBasis")); in coulomb_fit()
514 construct_basis(dfitbas,basis.get_nuclei(),fitlib); in coulomb_fit()
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